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MassBank Record: TY000138

Hederagenin; LC-ESI-ITTOF; MS; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: TY000138
RECORD_TITLE: Hederagenin; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2010.09.14, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Hederagenin
CH$NAME: 3,23-Dihydroxy-, (3beta,4alpha) -olean-12-en-28-oic acid
CH$NAME: 3beta,23-Dihydroxy-olean-12-en-28-oic acid
CH$NAME: Astrantiagenin E
CH$NAME: Caulosapogenin
CH$NAME: Hederagenic acid
CH$NAME: Hederagenine
CH$NAME: Hederagenol
CH$COMPOUND_CLASS: Natural Product; Terpenoid
CH$FORMULA: C30H48O4
CH$EXACT_MASS: 472.35526
CH$SMILES: C(=C53)CC([H])(C(C3(C)CCC(C5([H])4)(CCC(C4)(C)C)C(O)=O)(C)2)C(C)(C(CC2)([H])1)CCC(C(CO)1C)O
CH$IUPAC: InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1
CH$LINK: CAS 465-99-6
CH$LINK: INCHIKEY PGOYMURMZNDHNS-MYPRUECHSA-N

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000)
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 24.972450 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 471.337900

PK$SPLASH: splash10-00di-0000900003-cea5879ec0c978bb7766
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  471.337900 17290759.000000 999
  471.546500 234677.000000 14
  471.734400 359526.000000 21
  472.005700 253919.000000 15
  472.339800 5945445.000000 344
  472.548700 126959.000000 7
  472.736700 131321.000000 8
  473.342800 1073382.000000 62
  474.346900 171813.000000 10
  507.320200 458349.000000 26
  508.338000 108116.000000 6
  509.313400 171813.000000 10
  510.311500 67063.000000 4
  943.706500 4958863.000000 287
  944.267500 126199.000000 7
  944.710400 3416960.000000 197
  945.271700 96550.000000 6
  945.685400 976869.000000 56
  946.720000 212866.000000 12
  965.677900 406365.000000 23
  966.693500 393168.000000 23
  967.709600 108116.000000 6
//

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